146153059
  -OEChem-06142410232D

 46 48  0     0  0  0  0  0  0999 V2000
   11.1972   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 44  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAkQAAAAAAAAAAAAAAAHgAYAAAADQjhgAYBAALABADqGCdydAiAAAEAAgABCIC4AEAAQAIAyAAWAAAEFgCAAcGwAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-oxo-2-tetrahydropyran-4-yl-1H-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4-oxanyl)-6-oxo-1H-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1<I>H</I>-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxidanylidene-1H-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-keto-2-tetrahydropyran-4-yl-1H-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N5O3/c1-2-3-6-17(21-22-17)7-8-18-16(24)13-11-14(23)20-15(19-13)12-4-9-25-10-5-12/h1,11-12H,3-10H2,(H,18,24)(H,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MWWCKRGRBPPALC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
343.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=O)NC(=N2)C3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=O)NC(=N2)C3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.16443955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  23  8
22  23  8
7  17  8
7  22  8
8  17  8
8  20  8

$$$$
